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Compound Detail

CHEMBL6018546

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CN(C)C1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6018546
Phase Preclinical
Structure Type MOL
InChI Key MJQGHLODJHABRA-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
1.98
ALogP
8
HBA
2
HBD
104.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N9
MW 405.51
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.26 7.26 55.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.26 6.26 550.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Fgr IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Fyn IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Lck IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Lyn IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Yes IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase ABL1 IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Blk IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase FRK IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -

Data from ChEMBL 36 via Core Engine